N-(3-((5-Chloro-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide

Introduction

CAS No. :	1214265-56-1	MDL No. :	MFCD18074503
Formula :	C24H25ClN6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APHGZZPEOCCYNO-UHFFFAOYSA-N
M.W :	464.95	Pubchem ID :	44607360
Synonyms :		Chemical Name :	N-(3-((5-Chloro-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.21
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	138.01
TPSA :	82.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.79
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	3.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.29
Solubility :	0.00239 mg/ml ; 0.00000515 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.72
Solubility :	0.000892 mg/ml ; 0.00000192 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.57
Solubility :	0.0000125 mg/ml ; 0.0000000269 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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